General Characteristics
| NatID | 186 |
| Common Name | Undefined (ref 2 a) |
| Molecular Formula | C19H25O8- |
| Chemical Class | Fatty Acyls > Fatty alcohol esters |
| Molecular Weight | 381.155 g/mol |
| Other names |
Representations
| Smiles | CC1=C[C@H]2OC(=O)C[C-]2[C@H](OC(=O)C(=CCO)CO)C[C@@]2(C)O[C@@H]2C[C@@H]1O |
| Inchi | InChI=1S/C19H25O8/c1-10-5-14-12(6-17(23)25-14)15(26-18(24)11(9-21)3-4-20)8-19(2)16(27-19)7-13(10)22/h3,5,13-16,20-22H,4,6-9H2,1-2H3/q-1/t13-,14+,15+,16+,19+/m0/s1 |
| Inchi Key | MBMQTHRHNSGTRL-YAFCLFEMSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.04 |
| TPSA | 125.82 |
| HBD | 3 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9847 | Schkuhria pinnata | No | High | Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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